Studi In Silico Aktivitas Senyawa Steroid Terhadap Antikanker Payudara Menggunakan Estrogen Alfa (ER-α)

Bibliographic Details
Title:	Studi In Silico Aktivitas Senyawa Steroid Terhadap Antikanker Payudara Menggunakan Estrogen Alfa (ER-α)
Authors:	Nurlelasari Nurlelasari, Almas Widyana, Euis Julaeha, Ari Hardianto, Desi Harneti Putri Huspa, Rani Maharani, Tri Mayanti, Darwati Darwati, Muhammad Hanafi, Unang Supratman
Source:	Alchemy, Vol 19, Iss 1, Pp 44-52 (2023)
Publisher Information:	Universitas Sebelas Maret, 2023.
Publication Year:	2023
Collection:	LCC:Chemistry
Subject Terms:	alpha estrogen receptor, breast cancer, molecular docking, steroid., Chemistry, QD1-999
More Details:	Kanker payudara merupakan penyebab kedua terbanyak kematian pada wanita akibat kanker setelah kanker paru-paru di seluruh dunia. Steroid merupakan kelompok senyawa aktif yang diantaranya berhasil diisolasi dari genus Chisocheton yang dilaporkan memiliki aktivitas melawan sel kanker payudara MCF-7. Tujuan penelitian ini adalah untuk mengetahui interaksi senyawa steroid terhadap estrogen alfa (ER-α) melalui metode in silico, yaitu penambatan molekul. Pemodelan struktur tiga dimensi (3D) senyawa steroid dilakukan dengan memperhatikan keadaan terprotonasinya pada pH 7,4. Metode in silico divalidasi melalui penambatan ulang struktur kristal ER-α, hingga diperoleh nilai RMSD < 2 Å, dengan program AutoDock 4.2.6. Dengan program yang sama, senyawa-senyawa steroid ditapis dengan metode penambatan molekul. Hasil penapisan menghasilkan nilai energi bebas dari kedua senyawa steroid yaitu -10,08 kkal/mol (7α-hidroksi-β-sitosterol) dan -10,75 kkal/mol (stigmast-5-en-3β-ol), yang nilainya lebih baik dari estradiol (-9,62 kkal/mol), sebagai ligan alami ER-α. Kedua senyawa ini berpotensi untuk menginhibisi estrogen alfa, dimana senyawa stigmast-5-en-3β-ol memiliki potensi yang lebih besar karena nilai energi bebasnya lebih rendah. Hal ini menandakan bahwa modifikasi struktur senyawa mampu mengubah nilai energi ikatan dan interaksi antara ligan dan reseptor. In Silico Study of Steroid Compound Activity Against Breast Cancer Using Estrogen Alpha (ER-α). Breast cancer is the second worldwide leading cause of cancer death in women after lung cancer. Steroids are a group of active compounds isolated from the Chisocheton genus that has activity against MCF-7 breast cancer cells. This study aimed to determine the interaction activity of steroid compounds against alpha estrogen receptor (ER-α) through in silico method specifically mlecular docking. The modeling of the three-dimensional structure (3D) of steroid compounds was performed by considering their protonation states at pH 7.4. The in silico method was validated by redocking the crystal structure of ER-α until obtaining an RMSD value < 2 Å, using the AutoDock 4.2.6 program. Steroids compounds were screened with the same program namely the molecular docking method. Screening results show that the free energy values of the steroid compounds were -10.08 kcal/mol (7α-hydroxy-β-sitosterol) and -10.75 kcal/mol (stigmast-5-en-3β-ol), which are stronger than estradiol (-9.62 kcal/mol) as native ligand of ER-α. Both of these compounds can inhibit the alpha estrogen receptor, in which the stigmast-5-en-3β-ol compound has a greater potential because of its lower free energy value. This finding indicates that modification of the compound's structure could change the binding energy value and interaction between ligands and receptors.
Document Type:	article
File Description:	electronic resource
Language:	English Indonesian
ISSN:	1412-4092 2443-4183
Relation:	https://jurnal.uns.ac.id/alchemy/article/view/62384; https://doaj.org/toc/1412-4092; https://doaj.org/toc/2443-4183
DOI:	10.20961/alchemy.19.1.62384.44-52
Access URL:	https://doaj.org/article/6557a56196d74cc2830496f681283179
Accession Number:	edsdoj.6557a56196d74cc2830496f681283179
Database:	Directory of Open Access Journals

More Details
ISSN:	14124092 24434183
DOI:	10.20961/alchemy.19.1.62384.44-52
Published in:	Alchemy
Language:	English Indonesian